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BioLiP

PDB CCD ID: 31H
Number of entries in BioLiP: 0
Chemical formula: C16 H24 N7 O8 P S
InChI: InChI=1S/C16H24N7O8PS/c1-33-3-2-8(21-7-24)15(26)22-10-9(4-30-32(27,28)29)31-16(12(10)25)23-6-20-11-13(17)18-5-19-14(11)23/h5-10,12,16,25H,2-4H2,1H3,(H,21,24)(H,22,26)(H2,17,18,19)(H2,27,28,29)/t8-,9+,10+,12+,16+/m0/s1
InChIKey: FMKRZAWRBRBXQE-GBPQWNHNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CSCC[CH](NC=O)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
CACTVS 3.370CSCC[C@H](NC=O)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3NC(=O)C(NC=O)CCSC
OpenEye OEToolkits 1.7.6CSCCC(C(=O)NC1C(OC(C1O)n2cnc3c2ncnc3N)COP(=O)(O)O)NC=O
OpenEye OEToolkits 1.7.6CSCC[C@@H](C(=O)N[C@@H]1[C@H](O[C@H]([C@@H]1O)n2cnc3c2ncnc3N)COP(=O)(O)O)NC=O
Name:3'-deoxy-3'-[(N-formyl-L-methionyl)amino]adenosine 5'-(dihydrogen phosphate)
ZINC: ZINC000098208369
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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